CID 137390098

C25H33NO4 — CID 137390098

IUPAC—
SMILESNC(=O)CCc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H33NO4/c26-23(27)8-5-16-3-6-19(7-4-16)20-2-1-9-24(15-20)28-25(30-29-24)21-11-17-10-18(13-21)14-22(25)12-17/h3-4,6-7,17-18,20-22H,1-2,5,8-15H2,(H2,26,27)/t17?,18?,20?,21?,22?,24-,25?/m1/s1
InChIKeyKZYSKXIIQPQEGA-HZTACDPJSA-N
MW411.54 g/mol
LogP4.59
Rot. Bonds4

About CID 137390098

CID 137390098 (PubChem CID 137390098) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol.

Molecular Properties

Compound NameCID 137390098
PubChem CID137390098
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name—
SMILESNC(=O)CCc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H33NO4/c26-23(27)8-5-16-3-6-19(7-4-16)20-2-1-9-24(15-20)28-25(30-29-24)21-11-17-10-18(13-21)14-22(25)12-17/h3-4,6-7,17-18,20-22H,1-2,5,8-15H2,(H2,26,27)/t17?,18?,20?,21?,22?,24-,25?/m1/s1
InChIKeyKZYSKXIIQPQEGA-HZTACDPJSA-N
XLogP4.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137390098?
The IUPAC name of CID 137390098 (CID 137390098) is not available.
What is the SMILES notation for CID 137390098?
The canonical SMILES for CID 137390098 is NC(=O)CCc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 137390098?
The InChIKey is KZYSKXIIQPQEGA-HZTACDPJSA-N. The full InChI is InChI=1S/C25H33NO4/c26-23(27)8-5-16-3-6-19(7-4-16)20-2-1-9-24(15-20)28-25(30-29-24)21-11-17-10-18(13-21)14-22(25)12-17/h3-4,6-7,17-18,20-22H,1-2,5,8-15H2,(H2,26,27)/t17?,18?,20?,21?,22?,24-,25?/m1/s1.
What are the key properties of CID 137390098?
CID 137390098 has a molecular weight of 411.54 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137390098 is sourced from PubChem (CID 137390098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).